methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate

C12H18N2O3 — CID 115187934

IUPACmethyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)Cc1ccc[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-10(12(16)17-3)11(15)14(2)8-9-6-5-7-13-9/h5-7,10,13H,4,8H2,1-3H3
InChIKeyOHZBCLFXGOSEFO-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.17
Rot. Bonds5

About methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate

methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate (PubChem CID 115187934) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
PubChem CID115187934
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)Cc1ccc[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-10(12(16)17-3)11(15)14(2)8-9-6-5-7-13-9/h5-7,10,13H,4,8H2,1-3H3
InChIKeyOHZBCLFXGOSEFO-UHFFFAOYSA-N
XLogP1.17
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
ethyl 2-[methyl(1H-pyrrol-2-ylmethyl)amino]acetate
CID 115257431
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
CID 115253218
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
2-(hydroxymethyl)-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]butanamide
CID 115186753
methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
CID 174588214
methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
CID 62329227
ethyl N-(1H-pyrrol-2-ylmethyl)carbamate
CID 110374915
3-cyclohexyl-1-methyl-1-(1H-pyrrol-2-ylmethyl)urea
CID 124509076
2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
CID 115165275
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate
CID 71925099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate?
The IUPAC name of methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate (CID 115187934) is methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate?
The canonical SMILES for methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate is CCC(C(=O)OC)C(=O)N(C)Cc1ccc[nH]1.
What is the InChIKey of methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate?
The InChIKey is OHZBCLFXGOSEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-10(12(16)17-3)11(15)14(2)8-9-6-5-7-13-9/h5-7,10,13H,4,8H2,1-3H3.
What are the key properties of methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate?
methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate has a molecular weight of 238.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate is sourced from PubChem (CID 115187934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).